CID 146268692

Adenosine receptor antagonist 3

Structural Information

Molecular Formula
C16H14N6S
SMILES
CC1=CC(=CC=C1)CN2C=C3C(=NC(=NC3=N2)C4=NSC=C4)N
InChI
InChI=1S/C16H14N6S/c1-10-3-2-4-11(7-10)8-22-9-12-14(17)18-16(19-15(12)20-22)13-5-6-23-21-13/h2-7,9H,8H2,1H3,(H2,17,18,19,20)
InChIKey
XCADTDINRZIVIN-UHFFFAOYSA-N
Compound name
2-[(3-methylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

322.10007 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.10735 172.5
[M+Na]+ 345.08929 186.0
[M-H]- 321.09279 178.9
[M+NH4]+ 340.13389 185.5
[M+K]+ 361.06323 178.6
[M+H-H2O]+ 305.09733 163.4
[M+HCOO]- 367.09827 189.7
[M+CH3COO]- 381.11392 184.2
[M+Na-2H]- 343.07474 173.7
[M]+ 322.09952 176.9
[M]- 322.10062 176.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe